N-[(3R,4S)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase编号: 689209
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: n1c(sc2c1CCCC2)CN1C[C@@H]([C@@H](NC(=O)CCO)C1)C1CC1
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H27N3O2S/c22-8-7-17(23)19-15-10-21(9-13(15)12-5-6-12)11-18-20-14-3-1-2-4-16(14)24-18/h12-13,15,22H,1-11H2,(H,19,23)/t13-,15+/m1/s1
• InChIKey: QCZHEUNLQRSLPL-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]-3-hydroxypropanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-pyrrolidinyl]-3-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 15.224595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.77463603
• LogD (pH = 7.4): 0.8731697
• Log P: 1.2422261
• 摩尔折射率: 94.2582 cm^3
• 极化性: 36.756565 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.41
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6